disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate

C14H13N3Na2O7S2 — CID 102503830

IUPACdisodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(C)cc1N.[Na+].[Na+]
InChIInChI=1S/C14H15N3O7S2.2Na/c1-8-5-10(15)13(24-2)7-11(8)16-17-12-6-9(25(18,19)20)3-4-14(12)26(21,22)23;;/h3-7H,15H2,1-2H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2/b17-16+;;
InChIKeyJIOLADABABPJFF-WXIBIURSSA-L
MW445.39 g/mol
LogP-4.18
Rot. Bonds5

About disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate

disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate (PubChem CID 102503830) has the molecular formula C14H13N3Na2O7S2 and a molecular weight of 445.39 g/mol. Its IUPAC name is disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate.

Molecular Properties

Compound Namedisodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate
PubChem CID102503830
Molecular FormulaC14H13N3Na2O7S2
Molecular Weight445.39 g/mol
Exact Mass445.00
IUPAC Namedisodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(C)cc1N.[Na+].[Na+]
InChIInChI=1S/C14H15N3O7S2.2Na/c1-8-5-10(15)13(24-2)7-11(8)16-17-12-6-9(25(18,19)20)3-4-14(12)26(21,22)23;;/h3-7H,15H2,1-2H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2/b17-16+;;
InChIKeyJIOLADABABPJFF-WXIBIURSSA-L
XLogP-4.18
TPSA174.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 5-4.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;1-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonate
CID 102269569
trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
CID 102269757
8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137492596
4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-2-methoxy-5-methylaniline
CID 91014224
2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]aniline
CID 18987570
aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 171390238
4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium
CID 139080694
4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 3770913
CID 170841645
CID 170841645
dodecasodium;bis(5-amino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);tris(5-amino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);5-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 159744401
3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 163479138
tetrasodium;5-amino-1-[[4-[4-[(5-amino-4-hydroxy-2,7-disulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 175920514

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate?
The IUPAC name of disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate (CID 102503830) is disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate.
What is the SMILES notation for disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate?
The canonical SMILES for disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate is COc1cc(/N=N/c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(C)cc1N.[Na+].[Na+].
What is the InChIKey of disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate?
The InChIKey is JIOLADABABPJFF-WXIBIURSSA-L. The full InChI is InChI=1S/C14H15N3O7S2.2Na/c1-8-5-10(15)13(24-2)7-11(8)16-17-12-6-9(25(18,19)20)3-4-14(12)26(21,22)23;;/h3-7H,15H2,1-2H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2/b17-16+;;.
What are the key properties of disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate?
disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate has a molecular weight of 445.39 g/mol, XLogP of -4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate is sourced from PubChem (CID 102503830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).